Abstract Here, molecular dynamics simulations have been carried out on phosphate glasses to clarify the previously debated influence of fluoride on the bioactivity of these glasses. We developed a computationally advanced inter-atomic force field including polarisation effects of the fluorine and oxygen atoms. Structural characterisations of the simulated systems showed that fluoride ions exclusively bond to the calcium modifier cations creating clusters within the glass structure and therefore decreasing the bioactivity of fluoridated phosphate glasses, making them less suitable for biomedical applications.

Adja B. R. Touré

Elisa Mele

Jamieson K. Christie

Biomedical glasses

Biomedical Glasses is an international Open Access-only journal covering the field of glasses for biomedical applications. The scope of the journal covers the science and technology of glasses and glass-based materials intended for applications in medicine and dentistry. It includes:    Chemistry, physics, structure, design and characterization of biomedical glasses  Surface science and interactions of biomedical glasses with aqueous and biological media  Modeling structure and reactivity of biomedical glasses and their interfaces  Biocompatibility of biomedical glasses  Processing of biomedical glasses to achieve specific forms and functionality  Biomedical glass coatings and composites  In vitro and in vivo evaluation of biomedical glasses  Glasses and glass-ceramics in engineered regeneration of tissues and organs  Glass-based devices for medical and dental applications  Application of glasses and glass-ceramics in healthcare.

Biomedical Glasses is an international Open Access journal that focuses on glasses for biomedical applications. The journal covers the science and technology of glasses and glass-based materials intended for use in medicine and dentistry. Topics include: the chemistry, physics, structure, design, and characterization of biomedical glasses; surface science and interactions of biomedical glasses with aqueous and biological media; modeling the structure and reactivity of biomedical glasses and their interfaces; biocompatibility of biomedical glasses; processing of biomedical glasses to achieve specific forms and functionalities; biomedical glass coatings and composites; in vitro and in vivo evaluation of biomedical glasses; glasses and glass-ceramics in engineered tissue and organ regeneration; glass-based devices for medical and dental applications; and the application of glasses and glass-ceramics in healthcare.

《Biomedical Glasses》是一本国际开放获取期刊，专注于生物医学应用领域的玻璃材料。期刊的范围涵盖了用于医学和牙科应用的玻璃及其基材料的科学与技术。内容包括：生物医学玻璃的化学、物理、结构、设计和表征；生物医学玻璃与水相和生物介质的表面科学与相互作用；生物医学玻璃及其界面的结构和反应性建模；生物医学玻璃的生物相容性；生物医学玻璃的加工以实现特定形态和功能；生物医学玻璃涂层和复合材料；生物医学玻璃的体外和体内评估；用于组织和器官工程再生的玻璃和玻璃陶瓷；用于医疗和牙科应用的玻璃基设备；以及玻璃和玻璃陶瓷在医疗保健中的应用。

Atomic-scale clustering inhibits the bioactivity of fluoridated phosphate glasses

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